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Summary Geometry Related PDB entries

XRQ

Summary

Name:	VU29
Synonyms:	N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide ~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide
Formula:	C22 H16 N4 O3
Formal charge:	0
Formula weight:	384.387 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
InChIKey	InChI	1.06	KIALCSMRIHRFPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4ccc(cc4)[N](=O)=O
SMILES	CACTVS	3.385	O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4ccc(cc4)[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc(cc4)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc(cc4)N(=O)=O

238582

數據於2025-07-09公開中

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